I'm trying to edit a library file in leap for a small drug molecule but
haven't seen how exactly to accomplish this, i.e. re-load, display
graphically and edit an existing .lib file--in this case to modify the
atom names/numbers and save as a new "Off" file.
> loadoff mymol.lib
> edit mymol
... select atoms & 'edit selected atoms' to change atom names,
types, charges ...
> saveoff mymol mymol.lib
Atom numbering cannot be changed with the current interface.
Bill Ross
Received on Thu Sep 06 2001 - 15:11:06 PDT
